Quantum chemistry calculations for metabolomics: Focus review
A primary goal of metabolomics studies is to fully characterize the small-molecule
composition of complex biological and environmental samples. However, despite advances …
composition of complex biological and environmental samples. However, despite advances …
[HTML][HTML] RM1 semiempirical model: chemistry, pharmaceutical research, molecular biology and materials science
In this review, we show improvements to the semiempirical quantum chemical method RM1
and present a wide range of its applications as reported by researchers of various areas …
and present a wide range of its applications as reported by researchers of various areas …
l-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations
Low-energy collision-induced dissociation (CID) of deprotonated l-cysteine S-sulfate,[cysS-
SO3]−, delivered in the gas phase by electrospray ionization, has been found to provide a …
SO3]−, delivered in the gas phase by electrospray ionization, has been found to provide a …
In Silico Tandem Mass Spectrometer: an Analytical and Fundamental Tool
In this article, we summarize some aspects of the recently developed computational
approach to model and predict collision induced dissociation mass spectra. In particular, we …
approach to model and predict collision induced dissociation mass spectra. In particular, we …
Direct dynamics simulations of fragmentation of a Zn (II)-2Cys-2His oligopeptide. Comparison with mass spectrometry collision-induced dissociation
A Malik, YF Lin, S Pratihar, LA Angel… - The Journal of Physical …, 2019 - ACS Publications
Abnormalities in zinc metabolism have been linked to many diseases, including different
kinds of cancers and neurological diseases. The present study investigates the …
kinds of cancers and neurological diseases. The present study investigates the …
Direct dynamics simulations of the thermal fragmentation of a protonated peptide containing arginine
M Gu, J Zhang, WL Hase, L Yang - ACS omega, 2020 - ACS Publications
Arginine has significant effects on fragmentation patterns of the protonated peptide due to its
high basicity guanidine tail. In this article, thermal dissociation of the singly protonated …
high basicity guanidine tail. In this article, thermal dissociation of the singly protonated …